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CHEMDIV-ZINC02721238

 MMsINC code: MMs00886195
Type: Neutral
Formula: C27H26ClN3O4S2
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1SCCNC(=O)c1ccc(S(=O)(=O)N2CCO
CC2)cc1
InChI:   InChI=1/C27H26ClN3O4S2/c28-21-9-5-19(6-10-21)25-26(23-3-1-2-4-24(23)30-25)36-18-13-29-27(32)20-7-11-22(12-8-20)37(33,34)31-14-16-35-17-15-31/h1-12,30H,13-18H2,(H,29,32)

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Potential Energy
Epot(MMFF94)=105.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.107 g/mol  logS: -7.97116  SlogP: 5.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645513  Sterimol/B1: 2.65399  Sterimol/B2: 3.66413  Sterimol/B3: 5.71134
  Sterimol/B4: 12.2947  Sterimol/L: 20.2742 
 
 Surface and Volume Properties
  Accessible surface: 854.208  Positive charged surface: 475.622  Negative charged surface: 374.154  Volume: 492.375
  Hydrophobic surface: 703.88  Hydrophilic surface: 150.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.